Editor-in-Chief Hatice Kübra Elçioğlu Vice Editors Levent Kabasakal Esra Tatar Online ISSN 2630-6344 Publisher Marmara University Frequency Bimonthly (Six issues / year) Abbreviation J.Res.Pharm. Former Name Marmara Pharmaceutical Journal
Journal of Research in Pharmacy 2021 , Vol 25 , Issue 6
Molecular modelling studies to suggest novel scaffolds against SARS-CoV-2 target enzymes
Ahmet Fatih Şahin1,Ş. Güniz KÜÇÜKGÜZEL2,Atilla Akdemir1
1Department of Drug Discovery and Development, Institute of Health Sciences, Bezmialem Vakif University, 34093 Fatih, İstanbul, Turkey
2Vocational School of Health Services, Fenerbahçe University, 34758, Ataşehir, Istanbul, Turkey
3Computer-aided Drug Discovery Laboratory, Department of Pharmacology, Faculty of Pharmacy, Bezmialem Vakif University, 34093, Istanbul, Turkey
DOI : 10.29228/jrp.96 In this study, molecular modelling study of previously synthesized compounds against SARS-CoV-2 target enzyme was performed. A subset of 156 compounds from an in-house database has been subjected to molecular modelling studies against the SARS-CoV-2 ADP-ribose phosphatase (ADRP, NSP3), Papain-like protease (PLpro), and uridine specific endoribonuclease (NSP15) enzymes. We have identified one compound that is expected to inhibit the SARS-CoV-2 ADRP enzyme and one compound that is expected to inhibit the NSP15 enzyme. Keywords : SARS-CoV-2; Covid-19; ADRP; PLpro; Nsp15; docking; molecular dynamics
Marmara University